ChemSpider 2D Image | Methyl 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-dimethyl-10-methylene-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]prop
anoate | C31H44O5

Methyl 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-dimethyl-10-methylene-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]prop anoate

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID4579553
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexen-1-yl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aS,3aR,4R,6aS,6 bS,7aR,10aR,10bR)- [ACD/Index Name]
3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Diméthyl-10-méthylène-4-[(2R,5E)-6-méthyl-7-oxo-5-heptén-2-yl]-9-oxododécahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphto[2,3-b]furan-10b(2H)-yl]propanoate d e méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-dimethyl-10-methylene-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]prop anoate [ACD/IUPAC Name]
Methyl-3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-dimethyl-10-methylen-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propa noat [German] [ACD/IUPAC Name]
[268214-50-2] [RN]
1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-
268214-50-2 [RN]
Coronalolide methyl ester
MFCD20260603

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS195700 [DBID]
AIDS-195700 [DBID]
NSC680073 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 607.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 254.5±21.8 °C
Index of Refraction: 1.547
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35114.84
ACD/KOC (pH 5.5): 62408.84
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35114.84
ACD/KOC (pH 7.4): 62408.84
Polar Surface Area: 70 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002245
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032062 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4084
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9396
   Biowin6 (MITI Non-Linear Model):   0.5302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2772
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 13.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  8.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2830 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.320500 E-17 cm3/molecule-sec
      Half-Life =     0.494 Days (at 7E11 mol/cm3)
      Half-Life =     11.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.932E+005
      Log Koc:  5.841 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.282 (BCF = 1.912e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.59E+005  hours   (2.746E+004 days)
    Half-Life from Model Lake : 7.189E+006  hours   (2.996E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0101          2.47         1000       
   Water     1.04            4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55              3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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